1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea

C19H35N5OS — CID 66556451

IUPAC1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCSc1ncn[nH]1
InChIInChI=1S/C19H35N5OS/c1-2-3-11-14-20-18(25)21-15-12-9-7-5-4-6-8-10-13-16-26-19-22-17-23-24-19/h4-5,17H,2-3,6-16H2,1H3,(H2,20,21,25)(H,22,23,24)/b5-4-
InChIKeyCWNBRLSEBLTEGU-PLNGDYQASA-N
MW381.59 g/mol
LogP4.67
Rot. Bonds16

About 1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea

1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea (PubChem CID 66556451) has the molecular formula C19H35N5OS and a molecular weight of 381.59 g/mol. Its IUPAC name is 1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea.

Molecular Properties

Compound Name1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea
PubChem CID66556451
Molecular FormulaC19H35N5OS
Molecular Weight381.59 g/mol
Exact Mass381.26
IUPAC Name1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCSc1ncn[nH]1
InChIInChI=1S/C19H35N5OS/c1-2-3-11-14-20-18(25)21-15-12-9-7-5-4-6-8-10-13-16-26-19-22-17-23-24-19/h4-5,17H,2-3,6-16H2,1H3,(H2,20,21,25)(H,22,23,24)/b5-4-
InChIKeyCWNBRLSEBLTEGU-PLNGDYQASA-N
XLogP4.67
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.59
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
1-octadec-9-enyl-3-propylurea
CID 85374995
1-[(Z)-11-(1H-imidazol-2-ylsulfanyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfinyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfonyl)undec-5-enyl]-3-pentylurea;2-oxo-N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide;1-pentyl-3-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]urea;1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea;N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide
CID 165049700
6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one
CID 104623456
1-[(Z)-8-bromooct-5-enyl]-3-pentylurea
CID 89036470
3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one
CID 137252836
1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea
CID 167732095
1-[(E)-11-(5-oxo-4H-1,2,4-oxadiazol-3-yl)undec-5-enyl]-3-pentylurea
CID 136631992
1-pentyl-3-[12-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)dodec-5-enyl]urea
CID 123587244
1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea
CID 6437224
1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea
CID 71770552
1-butyl-3-octylurea
CID 17269600

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea?
The IUPAC name of 1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea (CID 66556451) is 1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea.
What is the SMILES notation for 1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea?
The canonical SMILES for 1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea is CCCCCNC(=O)NCCCC/C=C\CCCCCSc1ncn[nH]1.
What is the InChIKey of 1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea?
The InChIKey is CWNBRLSEBLTEGU-PLNGDYQASA-N. The full InChI is InChI=1S/C19H35N5OS/c1-2-3-11-14-20-18(25)21-15-12-9-7-5-4-6-8-10-13-16-26-19-22-17-23-24-19/h4-5,17H,2-3,6-16H2,1H3,(H2,20,21,25)(H,22,23,24)/b5-4-.
What are the key properties of 1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea?
1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea has a molecular weight of 381.59 g/mol, XLogP of 4.67, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea is sourced from PubChem (CID 66556451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).